CID 205293

1-(m-cyclohexyl-beta-((2-ethylhexyl)oxy)phenethyl)pyridinium bromide

Structural Information

Molecular Formula
C27H40NO
SMILES
CCCCC(CC)COC(C[N+]1=CC=CC=C1)C2=CC=CC(=C2)C3CCCCC3
InChI
InChI=1S/C27H40NO/c1-3-5-13-23(4-2)22-29-27(21-28-18-10-7-11-19-28)26-17-12-16-25(20-26)24-14-8-6-9-15-24/h7,10-12,16-20,23-24,27H,3-6,8-9,13-15,21-22H2,1-2H3/q+1
InChIKey
FBPKWASRJVVXFC-UHFFFAOYSA-N
Compound name
1-[2-(3-cyclohexylphenyl)-2-(2-ethylhexoxy)ethyl]pyridin-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

394.311 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.31828 208.4
[M+Na]+ 417.30022 207.2
[M-H]- 393.30372 213.7
[M+NH4]+ 412.34482 216.5
[M+K]+ 433.27416 196.1
[M+H-H2O]+ 377.30826 199.3
[M+HCOO]- 439.30920 221.5
[M+CH3COO]- 453.32485 218.3
[M+Na-2H]- 415.28567 207.5
[M]+ 394.31045 204.4
[M]- 394.31155 204.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.